Publications

Published

  1. “A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo” Luning Zhao and Eric Neuscamman. J. Chem. Theory Comput. 13 2604 (2017). http://dx.doi.org/10.1021/acs.jctc.7b00119  Data  https://doi.org/10.18126/M2S59H.
  2. "Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo" T. McDaniel, E. F. D'Azevedo, Y. W. Li, K. Wong, and P. R. C. Kent. J. Chem. Phys.  147 174017 (2017). https://doi.org/10.1063/1.4998616 . JCP highlight:  http://doi.org/10.1063/1.5011732  . Data https://doi.org/10.18126/M24328
  3. "Size consistent excited states via algorithmic transformations between variational principles," Jacqueline A. R. Shea and Eric Neuscamman.  J. Chem. Theory Comput. 13 6078 (2017) http://doi.org/10.1021/acs.jctc.7b00923  Data https://doi.org/10.18126/M2J63D
  4. “A New Generation of Effective Core Potentials for Correlated Calculations,” M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 147 224106 (2017). https://doi.org/10.1063/1.4995643. Data https://doi.org/10.18126/M2DK97
  5. "Accuracy of ab initio electron correlation and electron densities in vanadium dioxide," Ilkka Kylanpaa , Janakiraman Balachandran, Panchapakesan Ganesh , Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel. Phys. Rev. Materials 1 065408 (2017). https://doi.org/10.1103/PhysRevMaterials.1.065408   Data https://doi.org/10.18126/M2NS7Q
  6. “Development of QMCPACK for Exascale Scientific Computing,” A. Benali et al. Book Chapter in “Exascale Scientific Applications: Scalability and Performance Portability”, Editors T. P. Straatsma, K. B. Antypas, T. J. Williams. CRC Press (2017). ISBN 1-138-19754-8.
  7. “The Nature of Interlayer Binding and Stacking of sp-sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study,” H. Shin, J. Kim, H. Lee, O. Heinonen, A. Benali, and Y. Kwon. J. Chem. Theory Comput. 13 5639 (2017). https://doi.org/10.1021/acs.jctc.7b00747 Data https://doi.org/10.18126/M2NK9D
  8. “Electronic Properties of doped and defective NiO: A quantum Monte Carlo study”, H. Shin, Y. Luo, P. Ganesh, J. Balachandran, J. T. Krogel, P. R. C. Kent, A. Benali, and O. Heinonen.  Physical Review Materials 1 073603 (2017). https://doi.org/10.1103/PhysRevMaterials.1.073603 Data https://doi.org/10.18126/M2HW64
  9. “QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids” Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet, Anouar Benali, M Chandler Bennett, Mark A Berrill, Nick S Blunt, Edgar Josue Landinez Borda, Michele Casula, David M Ceperley, Simone Chiesa, Bryan K Clark, Raymond C Clay III, Kris T Delaney, Mark Dewing, Kenneth P Esler, Hongxia Hao, Olle Heinonen, Paul R C Kent, Jaron T Krogel, Ilkka Kylanpaa, Ying Wai Li, M Graham Lopez, Ye Luo, Fionn D. Malone, Richard M Martin, Amrita Mathuriya, Jeremy McMinis, Cody A Melton, Lubos Mitas, Miguel A Morales, Eric Neuscamman, William D Parker, Sergio D Pineda Flores, Nichols A Romero, Brenda M Rubenstein, Jacqueline A R Shea, Hyeondeok Shin, Luke Shulenburger, Andreas Tillack, Joshua P Townsend, Norm M. Tubman, Brett Van Der Goetz, Jordan E Vincent, D. ChangMo Yang, Yubo Yang,  Shuai Zhang, Luning Zhao. J. Phys: Cond. Mat. 30 195901 (2018). https://doi.org/10.1088/1361-648X/aab9c3.
  10. “Benchmarks and reliable DFT results for Spin Gaps of Small Ligand Fe(II) Complexes,” Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, and Kieron Burke. J. Chem. Theory Comput. (Letter) 14 2304 (2018). https://doi.org/10.1021/acs.jctc.7b01196  Data https://doi.org/doi:10.18126/M20923
  11. “Nanoscale Control of Metal-Insulator Transition in Epitaxial Vanadium Dioxides,” Y. Sharma, J. Balachandran, C. Sohn,  J. T. Krogel, P. Ganesh, L.Collins, Q. Li, N. Balke, S. Kalinin, O. Heinonen, and H. N. Lee. ACS Nano 12, 7159 (2018). https://doi.org/10.1021/acsnano.8b03031 Data https://doi.org/10.18126/M2TD16.
  12. "Zirconia and hafnia polymorphs – ground state structural properties from diffusion Monte Carlo," H. Shin, A. Benali, Y. Luo, E. Crabb, A. Lopez-Bezanilla, L. E. Ratcliff, A. M. Jokisaari, O. Heinonen.  Phys. Rev. Materials 2, 075001 (2018).  https://doi.org/10.1103/PhysRevMaterials.2.075001 Data http://dx.doi.org/doi:10.18126/M2D635.
  13. “Quantum Monte Carlo Calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes”, A. Benali, Y. Luo, H. Shin, D. Pahls, and O. Heinonen. J. Phys. Chem. C, 122, 16683 (2018). https://doi.org/10.1021/acs.jpcc.8b02368  Data http://dx.doi.org/doi:10.18126/M2J06G
  14. “Phase stability and interlayer interaction of blue phosphorene”, J. Ahn, I. Hong, Y. Kwon, R. C. Clay, L. Shulenburger, H. Shin, and A. Benali. Phys. Rev. B 98, 085429 (2018). https://doi.org/10.1103/PhysRevB.98.085429
  15. Excitation energies from diffusion Monte Carlo using selected Configuration  Interaction nodes”, A. Scemama, A. Benali, D. Jacquemin, M. Caffarel, and P. Loos. J. Chem. Phys. 149 034108 (2018). https://doi.org/10.1063/1.5041327
  16. "Diffusion Monte Carlo: A Pathway Towards An Accurate Theoretical Description Mn Oxides," Kayahan Saritas, Vinit Sharma, Jaron T. Krogel, P. R. C. Kent, and Fernando A. Reboredo. Phys. Rev. Materials 2 085801 (2018). https://doi.org/10.1103/PhysRevMaterials.2.085801
  17. “An efficient hybrid orbital representation for quantum Monte Carlo calculations”, Y. Luo, K. P. Esler, P. R. C. Kent, and L. Shulenburger. J. Chem. Phys. 149 084107 (2018). https://doi.org/10.1063/1.5037094
  18. “New generation of effective core potentials from correlated calculations: 2nd row elements”, M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 104108 (2018). https://doi.org/10.1063/1.5038135 .
  19. “New generation of effective core potentials from correlated calculations: 3d transition metal series” Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 134108 (2018). https://doi.org/10.1063/1.5040472
  20. “Towards a Predictive Theory of Correlated Materials”, Paul R. C. Kent and Gabriel Kotliar. Science 361 348 (2018). https://doi.org/10.1126/science.aat5975
  21. “Auxiliary-Field quantum Monte Carlo calculations of the structural properties of solid nickel oxide”, S. Zhang, F. D. Malone, and M. A. Morales. J. Chem. Phys. 149 164102 (2018). https://doi.org/10.1063/1.5040900 Data https://doi.org/10.18126/M2WS88.
  22. “Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from Quantum Monte Carlo”, R. Archibald, J. T. Krogel and Paul R. C. Kent. J. Chem. Phys. 149 164116 (2018). https://doi.org/10.1063/1.5040584
  23. The 2019 materials by design roadmap”, Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Lubos Mitas, Stefano Curtarolo, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L Green, Mercouri Kanatzidis, Mike F Toney, Sergiy Butenko, Bryce Meredig, Stephan Lany, Ursula Kattner, Albert Davydov, Eric S Toberer, Vladan Stevanovic, Aron Walsh, Nam-Gyu Park, Alán Aspuru-Guzik, Daniel P Tabor, Jenny Nelson, James Murphy, Anant Setlur, John Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W Martin, Andrew M Rappe, Su-Huai Wei and John Perkins.  J. Phys. D: Appl. Phys. 52 013001 (2018). https://doi.org/10.1088/1361-6463/aad926
  24. “Overcoming the memory bottleneck in auxiliary field Quantum Monte Carlo with Interpolative Separable Density Fitting”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales. J. Chem. Theory Comput. 15 256 (2019). https://doi.org/10.1021/acs.jctc.8b00944
  25. Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal”, I. Kylanpaa, Y. Luo, O. Heinonen, P. R. C. Kent, and J. T. Krogel. Phys. Rev. B. 99 075154 (2019). https://doi.org/10.1103/PhysRevB.99.075154
  26. “Counter-thermal flow of holes in high mobility LaNiO3 thin films”, C. Liu, F. Wrobel, J. Hoffman, D. Hong, J. E. Pearson, E. Benckiser, and A. Bhattacharya. Phys Rev B (R) 99 041114 (2019). https://doi.org/10.1103/PhysRevB.99.041114
  27. “Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films”, Y. Li, F. Zeng, S. S.-L. Zhang, H. Shin, H. Saglam, V. Karakas, O. Ozatay, J. E. Pearson, O. G. Heinonen, Y. Wu, A. Hoffmann, and W. Zhang, Physical Review Letters 112, 117203 (2019). https://doi.org/10.1103/PhysRevLett.122.117203
  28. “Quantum Package 2.0: An Open-Source Determinant-Driven suite of Programs”, Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferte , Y. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, J. Paquier, P. Barbaresco, N. Renon, G. David, J-P. Malrieu, M. Veril, M. Caffarel, P-F. Loos, E. Giner and A. Scemama, J. Chem. Theory Comput. 15 3591 (2019). https://doi.org/10.1021/acs.jctc.9b00176
  29. A variational approach to optical band gaps”, L. Zhao and E. Neuscamman. Phys. Rev. Lett. 123 036402 (2019). https://doi.org/10.1103/PhysRevLett.123.036402
  30. “Defect energetics of cubic hafnia from quantum Monte Carlo calculations”, Raghuveer Chimata, Hyeondeok Shin, Anouar Benali, and Olle Heinonen. Phys. Rev. M. 3 075005 (2019). https://doi.org/10.1103/PhysRevMaterials.3.075005
  31. Influence of Pseudopotentials on Excitations Energies from Selected Configuration Interaction and Diffusion Monte Carlo”, Anthony Scemama, Michel Caffarel, Anouar Benali, Denis Jacquemin, and Pierre-Francois Loos. Results in Chemistry 1 100002 (2019). https://doi.org/10.1016/j.rechem.2019.100002
  32. The Deuterium Hugoniot: Pitfalls of Beyond-DFT Thermodynamic Sampling", R. Clay III, M. P. Desjarlais and L. Shulenburger, Physical Review B 100 075103 (2019). https://doi.org/10.1103/PhysRevB.100.075103.
  33. “An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales, J. Chem. Phys. 151 064122 (2019). https://doi.org/10.1063/1.5109572
  34. “Adsorption and diffusion of O2 on Single Layer Graphene using Diffusion Monte Carlo”, H. Shin, Y. Luo, A. Benali, and Y. Kwon. Phys. Rev. B 100 075430 (2019). https://doi.org/10.1103/PhysRevB.100.075430   Data https://doi.org/10.18126/s1l5-jnfm.
  35. “A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions”, Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 151 144110 (2019). https://doi.org/10.1063/1.5121006
  36. “Local structure of potassium doped nickel oxide: a combined experimental-theoretical study”, Friederike Wrobel, Hyeondeok Shin, George E. Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, Panchapakesan Ganesh, Jaron T. Krogel, Anouar Benali,  Paul R.C. Kent,  Olle Heinonen, and Anand Bhattacharya. Physical Review Materials 3 115003 (2019). https://doi.org/10.1103/PhysRevMaterials.3.115003
  37. “Ti interstitial flows giving rutile TiO2 reoxidation process enhanced in (001) surface”, T. Ichiba, A. Benali, K. Hongo, and R. Maezono. Physical Review Materials 3 125801 (2019). https://doi.org/10.1103/PhysRevMaterials.3.125801
  38. Accurate atomic total energies for correlation consistent effective core potentials”, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Guangming Wang, and Lubos Mitas. J. Chem. Theory Comput. 16 1482 (2020). https://doi.org/10.1021/acs.jctc.9b00962
  39. “Observation of an antiferromagnetic quantum critical point in high-purity LaNiO3”, Changjiang Liu, Vincent F. C. Humbert, Terence M. Bretz-Sullivan, Gensheng Wang, Deshun Hong, Friederike Wrobel, Jianjie Zhang, Jason D. Hoffman, John E. Pearson, J. Samuel Jiang, Clarence Chang, Alexey Suslov, Nadya Mason, M. R. Norman & Anand Bhattacharya. Nature Communications 11 1402 (2020). https://doi.org/10.1038/s41467-020-15143-w
  40. Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO2”, P. Ganesh, Frank Lechermann, Ilkka Kylanpaa, Jaron Krogel, Paul R. C. Kent, and Olle Heinonen, Physical Review B 101 1155129 (2020). https://doi.org/10.1103/PhysRevB.101.155129 .
  41. “QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo”, P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josue Landinez Borda, Peter Doak, Kenneth D. Jordan, Jaron T. Krogel, Ilkka Kylanpaa, Joonho Lee, Ye Luo, Fionn D. Malone, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Shiv Upadhyay, Hongxia Hao, Guangming Wang, Shuai Zhang, and Luning Zhao. Journal of Chemical Physics 152 174105 (2020) Editor’s Pick. https://doi.org/10.1063/5.0004860
  42. “Pulsed-laser epitaxy of metallic delafossite PdCrO2 films”. Jong Mok Ok, Matthew Brahlek, Woo Seok Choi, Matthew F. Chisholm, Soyeun Kim, Changhee Sohn, Elizabeth Skoropata, and Ho Nyung Lee. APL Materials 8 051104 (2020). https://doi.org/10.1063/1.5144743
  43. “Doped NiO: the Mottness of a charge transfer insulator”,  Friederike Wrobel, Hyowon Park, Changhee Sohn, Haw-Wen Hsia, Jian-Min Zuo, Hyeondeok Shin, Ho Nyung Lee, P. Ganesh, Anouar Benali, Paul R. C. Kent, Olle Heinonen, and Anand Bhattacharya. Physical Review B 101 195128 (2020) https://10.1103/PhysRevB.101.195128
  44. “Competition between Huckel’s Rule and Jahn-Teller Distortion in Small Carbon Rings: Quantum Monte Carlo Study”, Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, Hyeonhu Bae, Hoonkyung Lee, Anouar Benali, Yongkyung Kwon. Journal of Physical Chemistry A 124 3636 (2020). https://doi.org/10.1021/acs.jpca.0c02577
  45. “Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales. Journal of Chemical Theory and Computation 16 3019 (2020). https://doi.org/10.1021/acs.jctc.0c00055
  46. Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales.  Journal of Chemical Theory and Computation (2020). https://doi.org/10.1021/acs.jctc.0c00262
  47. Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo”, Yuan Liu, Tong Shen, Hang Zhang, and Brenda Rubenstein. Journal of Chemical Theory and Computation (2020). https://doi.org/10.1021/acs.jctc.0c00288

Accepted

  1. “Many-body electronic structure of LaScO3 by real space quantum Monte Carlo”, Cody A. Melton and Lubos Mitas. Accepted Physical Review B (2020).

Submitted

  1. “Towards an Accurate Many-body Description of Antiferromagnetic Iron Oxide”, Joshua P. Townsend, Raymond C. Clay III, Thomas R. Mattsson, Eric Neuscamman, Luning Zhao, Ken Esler, Ronald E. Cohen and Luke Shulenburger. Submitted to Phys. Rev. B (2018).
  2.  “Metal-Insulator Transition Tuned by Oxygen Vacancy Migration across VO2/TiO2 interface”, Qiyang Lu, Changhee Sohn, Guoxiang Hu, Xiang Gao, Matthew F. Chisholm, Ilkka Kylänpää, Jaron T. Krogel, Paul R. C. Kent, Olle Heinonen, P. Ganesh and Ho Nyung Lee, Submitted to Physical Review Materials (2020).
  3. Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids”, Fionn D. Malone, Anouar  Benali, Miguel A. Morales, Michel Caffarel, P. R. C. Kent, and Luke Shulenburger. Submitted to Physical Review B Rapid Communications (2020).

 

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